1-(4-methylphenyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]triazole

C18H15N7O2S — CID 146015147

IUPAC1-(4-methylphenyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]triazole
SMILESCc1ccc(-n2cc(CSc3n[nH]c(-c4ccc([N+](=O)[O-])cc4)n3)nn2)cc1
InChIInChI=1S/C18H15N7O2S/c1-12-2-6-15(7-3-12)24-10-14(20-23-24)11-28-18-19-17(21-22-18)13-4-8-16(9-5-13)25(26)27/h2-10H,11H2,1H3,(H,19,21,22)
InChIKeyHRWYNQZYJNIZSC-UHFFFAOYSA-N
MW393.43 g/mol
LogP3.56
Rot. Bonds6

About 1-(4-methylphenyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]triazole

1-(4-methylphenyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]triazole (PubChem CID 146015147) has the molecular formula C18H15N7O2S and a molecular weight of 393.43 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]triazole.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]triazole
PubChem CID146015147
Molecular FormulaC18H15N7O2S
Molecular Weight393.43 g/mol
Exact Mass393.10
IUPAC Name1-(4-methylphenyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]triazole
SMILESCc1ccc(-n2cc(CSc3n[nH]c(-c4ccc([N+](=O)[O-])cc4)n3)nn2)cc1
InChIInChI=1S/C18H15N7O2S/c1-12-2-6-15(7-3-12)24-10-14(20-23-24)11-28-18-19-17(21-22-18)13-4-8-16(9-5-13)25(26)27/h2-10H,11H2,1H3,(H,19,21,22)
InChIKeyHRWYNQZYJNIZSC-UHFFFAOYSA-N
XLogP3.56
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-nitrophenyl)triazole
CID 146015176
2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 90643696
3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
CID 135461909
2-(4-methylphenyl)-4-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 7818447
4-butyl-1-(4-nitrophenyl)triazole
CID 122455319
3-[1-(4-nitrophenyl)triazol-4-yl]propyl 4-methylbenzenesulfonate
CID 122455337
N-[4-(dimethylamino)phenyl]-2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2968128
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 7818870
3-[3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
CID 132894059
N-benzhydryl-2-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4963035
2-methyl-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205274
2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 57382660

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]triazole?
The IUPAC name of 1-(4-methylphenyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]triazole (CID 146015147) is 1-(4-methylphenyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]triazole.
What is the SMILES notation for 1-(4-methylphenyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]triazole?
The canonical SMILES for 1-(4-methylphenyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]triazole is Cc1ccc(-n2cc(CSc3n[nH]c(-c4ccc([N+](=O)[O-])cc4)n3)nn2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]triazole?
The InChIKey is HRWYNQZYJNIZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O2S/c1-12-2-6-15(7-3-12)24-10-14(20-23-24)11-28-18-19-17(21-22-18)13-4-8-16(9-5-13)25(26)27/h2-10H,11H2,1H3,(H,19,21,22).
What are the key properties of 1-(4-methylphenyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]triazole?
1-(4-methylphenyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]triazole has a molecular weight of 393.43 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-[[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]triazole is sourced from PubChem (CID 146015147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).